How to identify dislocations in molecular dynamics simulations?
文献类型：期刊论文
| 作者 | Li D; Wang FC ; Yang ZY; Zhao YP(赵亚溥)
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| 刊名 | SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
 |
| 出版日期 | 2014 |
| 卷号 | 57期号:12页码:2177-2187 |
| 通讯作者邮箱 | yzhao@imech.ac.cn |
| 关键词 | dislocations defects MD simulation structural characterization hydraulic fracturing (fracking) |
| ISSN号 | 1674-7348 |
| 产权排序 | [Li Duo; Zhao YaPu] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China; [Wang FengChao] Univ Sci & Technol China, Dept Modern Mech, Hefei 230027, Peoples R China; [Yang ZhenYu] Beihang Univ, Inst Solid Mech, Beijing 100191, Peoples R China |
| 通讯作者 | Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China. |
| 合作状况 | 国内 |
| 中文摘要 | Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics (MD) simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their investigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing. |
| 学科主题 | Physics |
| 分类号 | 二类/Q3 |
| 收录类别 | SCI ; EI |
| 资助信息 | This work was supported by the National Natural Science Foundation of China (Grant Nos. 11372313, 11002011 and 11202213), the Key Research Program of the Chinese Academy of Sciences (Grant No. KJZD-EW-M01), the Instrument Developing Project of the Chinese Academy of Sciences (Grant No. Y2010031), the Fundamental Research Funds for the Central Universities and the Beijing Higher Education Young Elite Teacher Project. The corresponding author should like to record his particular gratitute to Prof. CHENG Che-Min, who raised this interesting question. |
| 原文出处 | http://dx.doi.org/10.1007/s11433-014-5617-8 |
| 语种 | 英语 |
| WOS记录号 | WOS:000345148200001 |
| 公开日期 | 2015-01-04 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/49434]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Li D,Wang FC,Yang ZY,et al. How to identify dislocations in molecular dynamics simulations?[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2014,57(12):2177-2187. |
| APA | Li D,Wang FC,Yang ZY,&Zhao YP.(2014).How to identify dislocations in molecular dynamics simulations?.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,57(12),2177-2187. |
| MLA | Li D,et al."How to identify dislocations in molecular dynamics simulations?".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 57.12(2014):2177-2187. |
入库方式： OAI收割
来源：力学研究所
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